4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C34H34F3N7O2 — CID 59804334

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4nc[nH]c4C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H34F3N7O2/c1-3-43-11-13-44(14-12-43)19-23-8-7-22(15-29(23)34(35,36)37)32(45)41-25-6-4-5-24(16-25)40-26-9-10-27-28(33(46)42-31(27)17-26)18-30-21(2)38-20-39-30/h4-10,15-18,20,40H,3,11-14,19H2,1-2H3,(H,38,39)(H,41,45)(H,42,46)/b28-18-
InChIKeyZGMKYVDHJLMMGY-VEILYXNESA-N
MW629.69 g/mol
LogP6.36
Rot. Bonds8

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59804334) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59804334
Molecular FormulaC34H34F3N7O2
Molecular Weight629.69 g/mol
Exact Mass629.27
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4nc[nH]c4C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H34F3N7O2/c1-3-43-11-13-44(14-12-43)19-23-8-7-22(15-29(23)34(35,36)37)32(45)41-25-6-4-5-24(16-25)40-26-9-10-27-28(33(46)42-31(27)17-26)18-30-21(2)38-20-39-30/h4-10,15-18,20,40H,3,11-14,19H2,1-2H3,(H,38,39)(H,41,45)(H,42,46)/b28-18-
InChIKeyZGMKYVDHJLMMGY-VEILYXNESA-N
XLogP6.36
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 59804334) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4nc[nH]c4C)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZGMKYVDHJLMMGY-VEILYXNESA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-3-43-11-13-44(14-12-43)19-23-8-7-22(15-29(23)34(35,36)37)32(45)41-25-6-4-5-24(16-25)40-26-9-10-27-28(33(46)42-31(27)17-26)18-30-21(2)38-20-39-30/h4-10,15-18,20,40H,3,11-14,19H2,1-2H3,(H,38,39)(H,41,45)(H,42,46)/b28-18-.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 629.69 g/mol, XLogP of 6.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59804334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).